(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one

C17H24N4O — CID 95336243

IUPAC(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
SMILESCc1nccn1[C@@H]1CCCN(C(=O)C[C@H](C)n2cccc2)C1
InChIInChI=1S/C17H24N4O/c1-14(19-8-3-4-9-19)12-17(22)20-10-5-6-16(13-20)21-11-7-18-15(21)2/h3-4,7-9,11,14,16H,5-6,10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyKUBNMECULCXCML-GOEBONIOSA-N
MW300.41 g/mol
LogP2.81
Rot. Bonds4

About (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one

(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one (PubChem CID 95336243) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
PubChem CID95336243
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
SMILESCc1nccn1[C@@H]1CCCN(C(=O)C[C@H](C)n2cccc2)C1
InChIInChI=1S/C17H24N4O/c1-14(19-8-3-4-9-19)12-17(22)20-10-5-6-16(13-20)21-11-7-18-15(21)2/h3-4,7-9,11,14,16H,5-6,10,12-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyKUBNMECULCXCML-GOEBONIOSA-N
XLogP2.81
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one with MolForge

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Related Compounds

(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95158097
2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95350950
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95606393
2-cyclopent-2-en-1-yl-1-[3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 56779676
2-cyclopentyloxy-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95329474
1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95310251
1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95338418
1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95346856
3-indol-1-yl-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95323599
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95340408
2-indol-1-yl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95349017
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]propan-1-one
CID 95349356

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
The IUPAC name of (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one (CID 95336243) is (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one is Cc1nccn1[C@@H]1CCCN(C(=O)C[C@H](C)n2cccc2)C1.
What is the InChIKey of (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
The InChIKey is KUBNMECULCXCML-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24N4O/c1-14(19-8-3-4-9-19)12-17(22)20-10-5-6-16(13-20)21-11-7-18-15(21)2/h3-4,7-9,11,14,16H,5-6,10,12-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one has a molecular weight of 300.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 95336243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).